MMsINC Database Search


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MMsINC code: MMs02636282

Type: Neutral
Formula: C₁₆H₁₁NO₆

SMILES:

o1c(ccc1COC(=O)c1occc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H11NO6/c18-16(15-5-2-8-21-15)22-10-13-6-7-14(23-13)11-3-1-4-12(9-11)17(19)20/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8467 kcal/mol

Physical Properties
Molecular Weight: 313.265 g/mol	logS: -6.22306	SlogP: 4.0712	Reactive groups: 0

Topological Properties
Globularity: 0.0692633	Sterimol/B1: 3.26599	Sterimol/B2: 4.38187	Sterimol/B3: 4.7748
Sterimol/B4: 5.62195	Sterimol/L: 17.0589

Surface and Volume Properties
Accessible surface: 560.7	Positive charged surface: 247.24	Negative charged surface: 313.46	Volume: 273
Hydrophobic surface: 409.004	Hydrophilic surface: 151.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.